hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone

C20H25NO4 — CID 154689077

IUPAChexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCC(=O)CC(C)=O.COc1ccc(-c2c[nH]c(C)c2C(C)=O)cc1
InChIInChI=1S/C14H15NO2.C6H10O2/c1-9-14(10(2)16)13(8-15-9)11-4-6-12(17-3)7-5-11;1-3-6(8)4-5(2)7/h4-8,15H,1-3H3;3-4H2,1-2H3
InChIKeyXXDLVUYOCJVDMD-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.15
Rot. Bonds6

About hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone

hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 154689077) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Namehexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID154689077
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namehexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCC(=O)CC(C)=O.COc1ccc(-c2c[nH]c(C)c2C(C)=O)cc1
InChIInChI=1S/C14H15NO2.C6H10O2/c1-9-14(10(2)16)13(8-15-9)11-4-6-12(17-3)7-5-11;1-3-6(8)4-5(2)7/h4-8,15H,1-3H3;3-4H2,1-2H3
InChIKeyXXDLVUYOCJVDMD-UHFFFAOYSA-N
XLogP4.15
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone
CID 14640948
methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 23030189
1-[1-hexyl-4-(4-methoxyphenyl)-2-methylpyrrol-3-yl]ethanone
CID 45142314
ethyl 4-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 43826349
methyl 4-(4-methoxyphenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 10946734
1,1-bis(4-methoxyphenyl)heptane-3,5-dione
CID 70980795
ethyl 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331754
anisole;butan-2-one
CID 67379528
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
1-[6-(4-methoxyphenyl)-2-methylpyrylium-3-yl]ethanone perchlorate
CID 134909296
methyl 4-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)-1H-pyrrole-2-carboxylate
CID 142934692
1,4-dimethoxybenzene;octan-3-one
CID 174621330

Frequently Asked Questions

What is the IUPAC name of hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone (CID 154689077) is hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone is CCC(=O)CC(C)=O.COc1ccc(-c2c[nH]c(C)c2C(C)=O)cc1.
What is the InChIKey of hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is XXDLVUYOCJVDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C6H10O2/c1-9-14(10(2)16)13(8-15-9)11-4-6-12(17-3)7-5-11;1-3-6(8)4-5(2)7/h4-8,15H,1-3H3;3-4H2,1-2H3.
What are the key properties of hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone?
hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 343.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,4-dione;1-[4-(4-methoxyphenyl)-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154689077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).